N-cyclopentyl-4-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 640517
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(NC1C(=O)NCC1)c1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCNC1=O)NC1CCCC1
• InChI: InChI=1S/C16H21N3O4S/c20-15(18-12-3-1-2-4-12)11-5-7-13(8-6-11)24(22,23)19-14-9-10-17-16(14)21/h5-8,12,14,19H,1-4,9-10H2,(H,17,21)(H,18,20)
• InChIKey: MTCGGEGKZLSSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclopentyl-4-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• 别名: N-cyclopentyl-4-{[(2-oxo-3-pyrrolidinyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.858771
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.22706172
• LogD (pH = 7.4): 0.22574338
• Log P: 0.22707872
• 摩尔折射率: 88.9461 cm^3
• 极化性: 34.84188 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.61
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4